Yunfei Wang

Haoxiang Cheng, Yunfei Wang, Chao Chen et al.

Logical rules constitute a cornerstone of knowledge graph (KG) reasoning, valued for their interpretability and ability to model relational patterns. However, existing rule mining methods predominantly focus on simple chain-like rules and therefore neglect the richer relational information encoded in graph-like structures, such as cycles and branches. This limitation is further exacerbated by computational bottlenecks caused by the combinatorial explosion of the search space, which is especially challenging for graph-like rules. Meanwhile, generative approaches such as diffusion models, despite their success in other domains, can not be directly applied to rule mining because their training objectives are not aligned with the goal of learning high-quality rules, and non-differentiable KG rule quality metrics cannot directly guide model optimization. To address these limitations, we propose GRiD, a framework that reformulates graph-like rule discovery as a discrete generative process conditioned on the target relation. GRiD employs a two-phase training strategy. First, supervised pre-training enables GRiD to capture structural priors from subgraphs sampled from the KG meta-graph. Subsequently, reinforcement learning is applied to fine-tune GRiD through policy gradient optimization guided directly by non-differentiable rule-quality metrics. Experiments on six benchmark datasets show that GRiD achieves competitive performance on KG completion tasks. Ablation studies confirm the efficiency and robustness of GRiD and further show that graph-like rules complement chain-like rules in KG completion. Our codes and datasets are available in https://github.com/Haoxiang-Cheng/GRiD

Aanish Paruchuri, Yunfei Wang, Xiaodan Gu et al.

In this paper we present a new machine learning workflow with unsupervised learning techniques to identify domains within atomic force microscopy images obtained from polymer films. The goal of the workflow is to identify the spatial location of the two types of polymer domains with little to no manual intervention and calculate the domain size distributions which in turn can help qualify the phase separated state of the material as macrophase or microphase ordered or disordered domains. We briefly review existing approaches used in other fields, computer vision and signal processing that can be applicable for the above tasks that happen frequently in the field of polymer science and engineering. We then test these approaches from computer vision and signal processing on the AFM image dataset to identify the strengths and limitations of each of these approaches for our first task. For our first domain segmentation task, we found that the workflow using discrete Fourier transform or discrete cosine transform with variance statistics as the feature works the best. The popular ResNet50 deep learning approach from computer vision field exhibited relatively poorer performance in the domain segmentation task for our AFM images as compared to the DFT and DCT based workflows. For the second task, for each of 144 input AFM images, we then used an existing porespy python package to calculate the domain size distribution from the output of that image from DFT based workflow. The information and open source codes we share in this paper can serve as a guide for researchers in the polymer and soft materials fields who need ML modeling and workflows for automated analyses of AFM images from polymer samples that may have crystalline or amorphous domains, sharp or rough interfaces between domains, or micro or macrophase separated domains.

Junyu Liu, Minzhao Liu, Jin-Peng Liu et al.

Large machine learning models are revolutionary technologies of artificial intelligence whose bottlenecks include huge computational expenses, power, and time used both in the pre-training and fine-tuning process. In this work, we show that fault-tolerant quantum computing could possibly provide provably efficient resolutions for generic (stochastic) gradient descent algorithms, scaling as O(T^2 polylog(n)), where n is the size of the models and T is the number of iterations in the training, as long as the models are both sufficiently dissipative and sparse, with small learning rates. Based on earlier efficient quantum algorithms for dissipative differential equations, we find and prove that similar algorithms work for (stochastic) gradient descent, the primary algorithm for machine learning. In practice, we benchmark instances of large machine learning models from 7 million to 103 million parameters. We find that, in the context of sparse training, a quantum enhancement is possible at the early stage of learning after model pruning, motivating a sparse parameter download and re-upload scheme. Our work shows solidly that fault-tolerant quantum algorithms could potentially contribute to most state-of-the-art, large-scale machine-learning problems.

Haofeng Li, Junjia Huang, Guanbin Li et al.

Deep neural networks (DNNs) have been widely adopted in brain lesion detection and segmentation. However, locating small lesions in 2D MRI slices is challenging, and requires to balance between the granularity of 3D context aggregation and the computational complexity. In this paper, we propose a novel view-disentangled transformer to enhance the extraction of MRI features for more accurate tumour detection. First, the proposed transformer harvests long-range correlation among different positions in a 3D brain scan. Second, the transformer models a stack of slice features as multiple 2D views and enhance these features view-by-view, which approximately achieves the 3D correlation computing in an efficient way. Third, we deploy the proposed transformer module in a transformer backbone, which can effectively detect the 2D regions surrounding brain lesions. The experimental results show that our proposed view-disentangled transformer performs well for brain lesion detection on a challenging brain MRI dataset.

Yunfei Wang, Yuri Alexeev, Liang Jiang et al.

Quantum devices should operate in adherence to quantum physics principles. Quantum random access memory (QRAM), a fundamental component of many essential quantum algorithms for tasks such as linear algebra, data search, and machine learning, is often proposed to offer $\mathcal{O}(\log N)$ circuit depth for $\mathcal{O}(N)$ data size, given $N$ qubits. However, this claim appears to breach the principle of relativity when dealing with a large number of qubits in quantum materials interacting locally. In our study we critically explore the intrinsic bounds of rapid quantum memories based on causality, employing the relativistic quantum field theory and Lieb-Robinson bounds in quantum many-body systems. In this paper, we consider a hardware-efficient QRAM design in hybrid quantum acoustic systems. Assuming clock cycle times of approximately $10^{-3}$ seconds and a lattice spacing of about 1 micrometer, we show that QRAM can accommodate up to $\mathcal{O}(10^7)$ logical qubits in 1 dimension, $\mathcal{O}(10^{15})$ to $\mathcal{O}(10^{20})$ in various 2D architectures, and $\mathcal{O}(10^{24})$ in 3 dimensions. We contend that this causality bound broadly applies to other quantum hardware systems. Our findings highlight the impact of fundamental quantum physics constraints on the long-term performance of quantum computing applications in data science and suggest potential quantum memory designs for performance enhancement.

Yunfei Wang, Xiaohao Xu, Yang Li et al.

Large language models (LLMs) are increasingly used as proposal generators for evolutionary robot design, yet most loops remain memoryless: simulator results shape the next population but are not preserved as reusable design knowledge. We present Auto-Robotist, a self-evolving LLM agent that distills morphology-search traces into an explicit natural-language skill library. Each skill stores a structural archetype, evidence-grounded positive and negative rules, and the evaluated designs that support them, making design memory inspectable rather than implicit in a population. During search, the agent retrieves skills to condition LLM edits of elite bodies while retaining a Genetic Algorithm (GA) mutation path for exploration; after evaluation, it updates the library through Add, Diagnose, and Merge. Across seven EvoGym tasks spanning locomotion, traversal, and object interaction, Auto-Robotist improves cold-start 5x5 search and transfers learned skills to 10x10 design spaces, where reference-conditioned transfer outperforms GA on every task. These results suggest that LLM agents can convert expensive physical evaluations into reusable, auditable design principles. Our code will be released upon acceptance.

Shixuan Liu, Changjun Fan, Kewei Cheng et al.

Heterogeneous Information Networks (HINs) are information networks with multiple types of nodes and edges. The concept of meta-path, i.e., a sequence of entity types and relation types connecting two entities, is proposed to provide the meta-level explainable semantics for various HIN tasks. Traditionally, meta-paths are primarily used for schema-simple HINs, e.g., bibliographic networks with only a few entity types, where meta-paths are often enumerated with domain knowledge. However, the adoption of meta-paths for schema-complex HINs, such as knowledge bases (KBs) with hundreds of entity and relation types, has been limited due to the computational complexity associated with meta-path enumeration. Additionally, effectively assessing meta-paths requires enumerating relevant path instances, which adds further complexity to the meta-path learning process. To address these challenges, we propose SchemaWalk, an inductive meta-path learning framework for schema-complex HINs. We represent meta-paths with schema-level representations to support the learning of the scores of meta-paths for varying relations, mitigating the need of exhaustive path instance enumeration for each relation. Further, we design a reinforcement-learning based path-finding agent, which directly navigates the network schema (i.e., schema graph) to learn policies for establishing meta-paths with high coverage and confidence for multiple relations. Extensive experiments on real data sets demonstrate the effectiveness of our proposed paradigm.

Yunfei Wang, Bo Du, Zhe Yang et al.

With the rapid evolution of synthetic media, Image Manipulation Localization (IML) has emerged as a critical component in multimedia forensics for ensuring the integrity of digital content. However, generalization remains a core challenge, as existing discriminative methods typically learn a fixed decision boundary that tends to overfit to specific training artifacts and fails to adapt to unseen manipulation types. To address this, we propose DiffIML, a novel framework that introduces score-based generative modeling to IML. Diverging from the direct estimation of hard boundaries, DiffIML approximates the score function, the gradient of the log-likelihood, to capture the intrinsic geometric topology of mask distributions. This paradigm leverages structural priors to iteratively recover coherent masks from noise, thereby circumventing the brittleness associated with discriminative models. Under this formulation, diffusion models serve as an effective numerical solver for the learned score function.To ensure practicality, we respectively resolve the efficiency and stability bottlenecks of standard diffusion by: (1) utilizing a Lightweight Mask-Specific VAE for fast latent-space process and a decoupled architecture with a lightweight denoising UNet, (2) edge supervision and error prior to mitigate error accumulation during sampling. Extensive experiments of two distinct protocols on eight non-generative and three generative benchmarks demonstrate that DiffIML consistently outperforms state-of-the-art methods, yielding remarkable generalization improvements on diverse unseen datasets. The code will be publicly available.

Xian Li, Hongguang Shi, Yunfei Wang et al.

In Conversational Recommendation Systems (CRS), the central question is how the conversational agent can naturally ask for user preferences and provide suitable recommendations. Existing works mainly follow the hierarchical architecture, where a higher policy decides whether to invoke the conversation module (to ask questions) or the recommendation module (to make recommendations). This architecture prevents these two components from fully interacting with each other. In contrast, this paper proposes a novel architecture, the long short-term feedback architecture, to connect these two essential components in CRS. Specifically, the recommendation predicts the long-term recommendation target based on the conversational context and the user history. Driven by the targeted recommendation, the conversational model predicts the next topic or attribute to verify if the user preference matches the target. The balance feedback loop continues until the short-term planner output matches the long-term planner output, that is when the system should make the recommendation.

Yeqin Zhang, Yunfei Wang, Jiaxuan Chen et al.

Sentence representations are foundational to many Natural Language Processing (NLP) applications. While recent methods leverage Large Language Models (LLMs) to derive sentence representations, most rely on final-layer hidden states, which are optimized for next-token prediction and thus often fail to capture global, sentence-level semantics. This paper introduces a novel perspective, demonstrating that attention value vectors capture sentence semantics more effectively than hidden states. We propose Value Aggregation (VA), a simple method that pools token values across multiple layers and token indices. In a training-free setting, VA outperforms other LLM-based embeddings, even matches or surpasses the ensemble-based MetaEOL. Furthermore, we demonstrate that when paired with suitable prompts, the layer attention outputs can be interpreted as aligned weighted value vectors. Specifically, the attention scores of the last token function as the weights, while the output projection matrix ($W_O$) aligns these weighted value vectors with the common space of the LLM residual stream. This refined method, termed Aligned Weighted VA (AlignedWVA), achieves state-of-the-art performance among training-free LLM-based embeddings, outperforming the high-cost MetaEOL by a substantial margin. Finally, we highlight the potential of obtaining strong LLM embedding models through fine-tuning Value Aggregation.

Jiandong Jin, Bowen Tang, Mingxuan Ma et al.

We introduces Crimson, a system that enhances the strategic reasoning capabilities of Large Language Models (LLMs) within the realm of cybersecurity. By correlating CVEs with MITRE ATT&CK techniques, Crimson advances threat anticipation and strategic defense efforts. Our approach includes defining and evaluating cybersecurity strategic tasks, alongside implementing a comprehensive human-in-the-loop data-synthetic workflow to develop the CVE-to-ATT&CK Mapping (CVEM) dataset. We further enhance LLMs' reasoning abilities through a novel Retrieval-Aware Training (RAT) process and its refined iteration, RAT-R. Our findings demonstrate that an LLM fine-tuned with our techniques, possessing 7 billion parameters, approaches the performance level of GPT-4, showing markedly lower rates of hallucination and errors, and surpassing other models in strategic reasoning tasks. Moreover, domain-specific fine-tuning of embedding models significantly improves performance within cybersecurity contexts, underscoring the efficacy of our methodology. By leveraging Crimson to convert raw vulnerability data into structured and actionable insights, we bolster proactive cybersecurity defenses.

Yunfei Wang, Ruoxi Jiang, Yingda Fan et al.

A diffusion probabilistic model (DPM) is a generative model renowned for its ability to produce high-quality outputs in tasks such as image and audio generation. However, training DPMs on large, high-dimensional datasets such as high-resolution images or audio incurs significant computational, energy, and hardware costs. In this work, we introduce efficient quantum algorithms for implementing DPMs through various quantum ODE solvers. These algorithms highlight the potential of quantum Carleman linearization for diverse mathematical structures, leveraging state-of-the-art quantum linear system solvers (QLSS) or linear combination of Hamiltonian simulations (LCHS). Specifically, we focus on two approaches: DPM-solver-$k$ which employs exact $k$-th order derivatives to compute a polynomial approximation of $ε_θ(x_λ,λ)$; and UniPC which uses finite difference of $ε_θ(x_λ,λ)$ at different points $(x_{s_m}, λ_{s_m})$ to approximate higher-order derivatives. As such, this work represents one of the most direct and pragmatic applications of quantum algorithms to large-scale machine learning models, presumably taking substantial steps towards demonstrating the practical utility of quantum computing.

Yunfei Wang, Shixuan Liu, Wenhao Wang et al.

The integration of artificial intelligence into automated penetration testing (AutoPT) has highlighted the necessity of simulation modeling for the training of intelligent agents, due to its cost-efficiency and swift feedback capabilities. Despite the proliferation of AutoPT research, there is a recognized gap in the availability of a unified framework for simulation modeling methods. This paper presents a systematic review and synthesis of existing techniques, introducing MDCPM to categorize studies based on literature objectives, network simulation complexity, dependency of technical and tactical operations, and scenario feedback and variation. To bridge the gap in unified method for multi-dimensional and multi-level simulation modeling, dynamic environment modeling, and the scarcity of public datasets, we introduce AutoPT-Sim, a novel modeling framework that based on policy automation and encompasses the combination of all sub dimensions. AutoPT-Sim offers a comprehensive approach to modeling network environments, attackers, and defenders, transcending the constraints of static modeling and accommodating networks of diverse scales. We publicly release a generated standard network environment dataset and the code of Network Generator. By integrating publicly available datasets flexibly, support is offered for various simulation modeling levels focused on policy automation in MDCPM and the network generator help researchers output customized target network data by adjusting parameters or fine-tuning the network generator.

Shixuan Liu, Yue He, Haotian Wang et al.

Data-driven methods offer efficient and robust solutions for analyzing complex dynamical systems but rely on the assumption of I.I.D. data, driving the development of generalization techniques for handling environmental differences. These techniques, however, are limited by their dependence on environment labels, which are often unavailable during training due to data acquisition challenges, privacy concerns, and environmental variability, particularly in large public datasets and privacy-sensitive domains. In response, we propose DynaInfer, a novel method that infers environment specifications by analyzing prediction errors from fixed neural networks within each training round, enabling environment assignments directly from data. We prove our algorithm effectively solves the alternating optimization problem in unlabeled scenarios and validate it through extensive experiments across diverse dynamical systems. Results show that DynaInfer outperforms existing environment assignment techniques, converges rapidly to true labels, and even achieves superior performance when environment labels are available.

Xuekang Zhu, Ji-Zhe Zhou, Kaiwen Feng et al.

Image manipulations often entail a complex manipulation process, comprising a series of editing operations to create a deceptive image, exhibiting sequentiality and hierarchical characteristics. However, existing IML methods remain manipulation-process-agnostic, directly producing localization masks in a one-shot prediction paradigm without modeling the underlying editing steps. This one-shot paradigm compresses the high-dimensional compositional space into a single binary mask, inducing severe dimensional collapse, thereby creating a fundamental mismatch with the intrinsic nature of the IML task. To address this, we are the first to reformulate image manipulation localization as a conditional sequence prediction task, proposing the RITA framework. RITA predicts manipulated regions layer-by-layer in an ordered manner, using each step's prediction as the condition for the next, thereby explicitly modeling temporal dependencies and hierarchical structures among editing operations. To enable training and evaluation, we synthesize multi-step manipulation data and construct a new benchmark HSIM. We further propose the HSS metric to assess sequential order and hierarchical alignment. Extensive experiments show RITA achieves SOTA on traditional benchmarks and provides a solid foundation for the novel hierarchical localization task, validating its potential as a general and effective paradigm. The code and dataset will be publicly available.

Shixuan Liu, Yue He, Yunfei Wang et al.

Logical rule learning, a prominent category of knowledge graph (KG) reasoning methods, constitutes a critical research area aimed at learning explicit rules from observed facts to infer missing knowledge. However, like all KG reasoning methods, rule learning suffers from a critical weakness-its dependence on the I.I.D. assumption. This assumption can easily be violated due to selection bias during training or agnostic distribution shifts during testing (e.g., as in query shift scenarios), ultimately undermining model performance and reliability. To enable robust KG reasoning in wild environments, this study investigates logical rule learning in the presence of agnostic test-time distribution shifts. We formally define this challenge as out-of-distribution (OOD) KG reasoning-a previously underexplored problem, and propose the Stable Rule Learning (StableRule) framework as a solution. StableRule is an end-to-end framework that combines feature decorrelation with rule learning network, to enhance OOD generalization in KG reasoning. By leveraging feature decorrelation, StableRule mitigates the adverse effects of covariate shifts arising in OOD scenarios, improving the robustness of the rule learning network. Extensive experiments on seven benchmark KGs demonstrate the framework's superior effectiveness and stability across diverse heterogeneous environments, highlighting its practical significance for real-world applications.

Bradley Lamb, Saroj Upreti, Yunfei Wang et al.

The morphology of block copolymers (BCPs) critically influences material properties and applications. This work introduces a machine learning (ML)-enabled, high-throughput framework for analyzing grazing incidence small-angle X-ray scattering (GISAXS) data and atomic force microscopy (AFM) images to characterize BCP thin film morphology. A convolutional neural network was trained to classify AFM images by morphology type, achieving 97% testing accuracy. Classified images were then analyzed to extract 2D grain size measurements from the samples in a high-throughput manner. ML models were developed to predict morphological features based on processing parameters such as solvent ratio, additive type, and additive ratio. GISAXS-based properties were predicted with strong performances ($R^2$ > 0.75), while AFM-based property predictions were less accurate ($R^2$ < 0.60), likely due to the localized nature of AFM measurements compared to the bulk information captured by GISAXS. Beyond model performance, interpretability was addressed using Shapley Additive exPlanations (SHAP). SHAP analysis revealed that the additive ratio had the largest impact on morphological predictions, where additive provides the BCP chains with increased volume to rearrange into thermodynamically favorable morphologies. This interpretability helps validate model predictions and offers insight into parameter importance. Altogether, the presented framework combining high-throughput characterization and interpretable ML offers an approach to exploring and optimizing BCP thin film morphology across a broad processing landscape.

Yahao Dai, Henry Chan, Aikaterini Vriza et al.

AI-powered autonomous experimentation (AI/AE) can accelerate materials discovery but its effectiveness for electronic materials is hindered by data scarcity from lengthy and complex design-fabricate-test-analyze cycles. Unlike experienced human scientists, even advanced AI algorithms in AI/AE lack the adaptability to make informative real-time decisions with limited datasets. Here, we address this challenge by developing and implementing an AI decision interface on our AI/AE system. The central element of the interface is an AI advisor that performs real-time progress monitoring, data analysis, and interactive human-AI collaboration for actively adapting to experiments in different stages and types. We applied this platform to an emerging type of electronic materials-mixed ion-electron conducting polymers (MIECPs) -- to engineer and study the relationships between multiscale morphology and properties. Using organic electrochemical transistors (OECT) as the testing-bed device for evaluating the mixed-conducting figure-of-merit -- the product of charge-carrier mobility and the volumetric capacitance (μC*), our adaptive AI/AE platform achieved a 150% increase in μC* compared to the commonly used spin-coating method, reaching 1,275 F cm-1 V-1 s-1 in just 64 autonomous experimental trials. A study of 10 statistically selected samples identifies two key structural factors for achieving higher volumetric capacitance: larger crystalline lamellar spacing and higher specific surface area, while also uncovering a new polymer polymorph in this material.

Yunfei Wang, Junyu Liu

Quantum machine learning, which involves running machine learning algorithms on quantum devices, has garnered significant attention in both academic and business circles. In this paper, we offer a comprehensive and unbiased review of the various concepts that have emerged in the field of quantum machine learning. This includes techniques used in Noisy Intermediate-Scale Quantum (NISQ) technologies and approaches for algorithms compatible with fault-tolerant quantum computing hardware. Our review covers fundamental concepts, algorithms, and the statistical learning theory pertinent to quantum machine learning.